Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions

Understanding the scale of the single ion free energy: A critical test of the tetra-phenyl arsonium and tetra-phenyl borate assumption

(2018) Timothy T. Duignan et al.   JOURNAL OF CHEMICAL PHYSICS

Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions

(2018) Richard C. Remsing et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water

(2018) Maciej Śmiechowski   JOURNAL OF PHYSICAL CHEMISTRY B

Structure and dynamics of water at water–graphene and water–hexagonal boron-nitride sheet interfaces revealed by ab initio sum-frequency generation spectroscopy

(2018) Tatsuhiko Ohto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

(2017) Timothy T. Duignan et al.   JOURNAL OF CHEMICAL PHYSICS

Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent

(2017) Maciej Śmiechowski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Real single ion solvation free energies with quantum mechanical simulation

(2017) Timothy T. Duignan et al.   Chemical Science

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

(2016) Piero Gasparotto et al.   Journal of Chemical Theory and Computation

Surface Charge Affects the Structure of Interfacial Ice

(2016) Emmanuel Anim-Danso et al.   Journal of Physical Chemistry C

Oppositely Charged Ions at Water–Air and Water–Oil Interfaces: Contrasting the Molecular Picture with Thermodynamics

(2016) Odile Carrier et al.   Journal of Physical Chemistry Letters

Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4and NaPF6

(2016) Maciej Śmiechowski   MOLECULAR PHYSICS

Hydrogen-bonding and vibrational coupling of water in a hydrophobic hydration shell as observed by Raman-MCR and isotopic dilution spectroscopy

(2016) Mohammed Ahmed et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab initio molecular dynamics simulations

(2016) Ashu Choudhary et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Origin of hydrophobicity and enhanced water hydrogen bond strength near purely hydrophobic solutes

(2016) Joze Grdadolnik et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Meaning and Measurability of Single-Ion Activities, the Thermodynamic Foundations of pH, and the Gibbs Free Energy for the Transfer of Ions between Dissimilar Materials

(2015) Alan L. Rockwood   CHEMPHYSCHEM

Solvation shell resolved THz spectra of simple aqua ions – distinct distance- and frequency-dependent contributions of solvation shells

(2015) Maciej Śmiechowski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water structure and chaotropicity: their uses, abuses and biological implications

(2015) Philip Ball et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge Asymmetry at Aqueous Hydrophobic Interfaces and Hydration Shells

(2014) Rüdiger Scheu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quasichemical analysis of the cluster-pair approximation for the thermodynamics of proton hydration

(2014) Travis Pollard et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamic hydration shell restores Kauzmann's 1959 explanation of how the hydrophobic factor drives protein folding

(2014) R. L. Baldwin   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Spatial decomposition and assignment of infrared spectra of simple ions in water from mid-infrared to THz frequencies: Li+(aq) and F−(aq)

(2013) Maciej Śmiechowski et al.   JOURNAL OF CHEMICAL PHYSICS

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Understanding the Origins of Dipolar Couplings and Correlated Motion in the Vibrational Spectrum of Water

(2012) Matthias Heyden et al.   Journal of Physical Chemistry Letters

Water structural transformation at molecular hydrophobic interfaces

(2012) Joel G. Davis et al.   NATURE

Van der Waals effects inab initiowater at ambient and supercritical conditions

(2011) Romain Jonchiere et al.   JOURNAL OF CHEMICAL PHYSICS

π-Hydrogen Bonding in Liquid Water

(2011) Kamil P. Gierszal et al.   Journal of Physical Chemistry Letters

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational Sum-Frequency Generation Spectroscopy at the Water/Lipid Interface: Molecular Dynamics Simulation Study

(2010) Yuki Nagata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dissecting the THz spectrum of liquid water from first principles via correlations in time and space

(2010) M. Heyden et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Observation of water dangling OH bonds around dissolved nonpolar groups

(2009) P. N. Perera et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Water as an Active Constituent in Cell Biology

(2007) Philip Ball   CHEMICAL REVIEWS